Showing metabocard for TG(i-19:0/14:0/i-14:0) (BMDB0091364)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 15:56:18 UTC
Update Date2020-04-22 18:49:45 UTC
BMDB IDBMDB0091364
Secondary Accession Numbers
  • BMDB91364
Metabolite Identification
Common NameTG(i-19:0/14:0/i-14:0)
DescriptionTG(i-19:0/14:0/i-14:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(i-19:0/14:0/i-14:0) is made up of one 17-methyloctadecanoyl(R1), one tetradecanoyl(R2), and one 12-methyltridecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isononadecanoyl-2-tetradecanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
TAG(47:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(i-19:0/14:0/i-14:0)Lipid Annotator
TG(47:0)Lipid Annotator, HMDB
1-isononadecanoyl-2-myristoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
TAG(i-19:0/14:0/i-14:0)Lipid Annotator, HMDB
Tracylglycerol(i-19:0/14:0/i-14:0)Lipid Annotator, HMDB
Tracylglycerol(47:0)Lipid Annotator, HMDB
(2S)-3-[(12-Methyltridecanoyl)oxy]-2-(tetradecanoyloxy)propyl 17-methyloctadecanoic acidGenerator, HMDB
Chemical FormulaC50H96O6
Average Molecular Weight793.312
Monoisotopic Molecular Weight792.720690811
IUPAC Name(2S)-3-[(12-methyltridecanoyl)oxy]-2-(tetradecanoyloxy)propyl 17-methyloctadecanoate
Traditional Name(2S)-3-[(12-methyltridecanoyl)oxy]-2-(tetradecanoyloxy)propyl 17-methyloctadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H96O6/c1-6-7-8-9-10-11-15-20-27-32-37-42-50(53)56-47(44-55-49(52)41-36-31-26-22-21-24-29-34-39-46(4)5)43-54-48(51)40-35-30-25-19-17-14-12-13-16-18-23-28-33-38-45(2)3/h45-47H,6-44H2,1-5H3/t47-/m0/s1
InChI KeyYWQGNWPZXZLSLV-MFERNQICSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.25ALOGPS
logP18.16ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity236.58 m³·mol⁻¹ChemAxon
Polarizability106.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-e6c975ab78e795fcbcf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-e6c975ab78e795fcbcf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014n-0000990610-fdbbb858b57ba03a16dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-8350121900-ca202f44af886a907f7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-9130002100-aeda96ee0afcaecfff00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g0-7391001000-d5edcffb5d94169291efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090140800-79932cfc699c4bbf4679View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-0091010000-9187ebf988de4fba9320View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056s-0090000000-409f8c8d403bac6cd0acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000090-3618b927ca280008090bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-7135ed273ab6a5df200fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-7135ed273ab6a5df200fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0urk-0040090400-9f2abc7acb57fcad9c52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-88f56269f59b652c7112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-88f56269f59b652c7112View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014n-0030990610-1af56007cfd8d29f363fView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0109984
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB081803
KNApSAcK IDNot Available
Chemspider ID74873864
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131818006
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available